3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
2.2364 1.5333 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -1.1816 0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1366 1.6693 -0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 0.7096 0.1426 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2785 -0.6854 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -1.6968 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 0.3840 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9901 -0.9869 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 1.2417 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 -1.5250 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 0.7049 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 -0.6683 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 2.1259 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -1.6249 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 1.0626 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -0.8890 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 -0.7777 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 -2.6572 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4663 -1.8394 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 2.3059 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 -2.5857 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 1.7594 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9589 1.3217 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 2.7576 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6523 2.7503 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 1.3552 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1782 -1.9971 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 -0.7978 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 -2.4394 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dimethoxy-2,3-dihydro-1H-inden-1-amine
4.2 InChl
InChI=1S/C11H15NO2/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6,9H,3-4,12H2,1-2H3
4.3 InChlKey
PMFJDFRZFOSMSM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(CCC2=C1)N)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
